CHEBI:166726 - Chenodeoxycholic acid disulfate

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This entity has been annotated by a third party. If you would like more information added to this entry, please contact ChEBI via email or GitHub.
ChEBI Name Chenodeoxycholic acid disulfate
ChEBI ID CHEBI:166726
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
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Formula C24H40O10S2
Net Charge 0
Average Mass 552.690
Monoisotopic Mass 552.20629
InChI InChI=1S/C24H40O10S2/c1-14(4-7-21(25)26)17-5-6-18-22-19(9-11-24(17,18)3)23(2)10-8-16(33-35(27,28)29)12-15(23)13-20(22)34-36(30,31)32/h14-20,22H,4-13H2,1-3H3,(H,25,26)(H,27,28,29)(H,30,31,32)/t14-,15+,16-,17-,18+,19+,20-,22+,23+,24-/m1/s1
InChIKey BWXSDJHAJWTEAD-BSWAIDMHSA-N
SMILES S(O[C@H]1[C@]2([C@]3([C@@]([C@](CC3)([C@@H](CCC(O)=O)C)[H])(CC[C@@]2([C@@]4([C@](C1)(C[C@H](OS(O)(=O)=O)CC4)[H])C)[H])C)[H])[H])(O)(=O)=O
Roles Classification
Chemical Role(s): Bronsted acid
A molecular entity capable of donating a hydron to an acceptor (Bronsted base).
(via oxoacid )
View more via ChEBI Ontology
ChEBI Ontology
Outgoing Chenodeoxycholic acid disulfate (CHEBI:166726) is a bile acid (CHEBI:3098)
IUPAC Name
(4R)-4-[(3R,5S,7R,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-3,7-disulooxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid
Manual Xrefs Databases
24850138 ChemSpider
HMDB0000545 HMDB
LMST05020025 LIPID MAPS
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